| Multiagent reinforcement learning-based adaptive sampling for conformational dynamics of proteins DE Kleiman, D Shukla Journal of Chemical Theory and Computation 18 (9), 5422-5434, 2022 | 16 | 2022 |
| Refining the RNA force field with small-angle X-ray scattering of helix–junction–helix RNA W He, N Naleem, D Kleiman, S Kirmizialtin The Journal of Physical Chemistry Letters 13 (15), 3400-3408, 2022 | 11 | 2022 |
| Active learning of the conformational ensemble of proteins using maximum entropy VAMPNets DE Kleiman, D Shukla Journal of Chemical Theory and Computation 19 (14), 4377-4388, 2023 | 9 | 2023 |
| Adaptive sampling methods for molecular dynamics in the era of machine learning DE Kleiman, H Nadeem, D Shukla The Journal of Physical Chemistry B 127 (50), 10669-10681, 2023 | 7 | 2023 |
| Optimization of hydration sites in plant hormone receptors for agrochemical design C Zhao, DE Kleiman, D Shukla Biophysical Journal 121 (3), 190a, 2022 | 1 | 2022 |
| Resolving binding pathways and solvation thermodynamics of plant hormone receptors C Zhao, DE Kleiman, D Shukla Journal of Biological Chemistry 299 (12), 2023 | | 2023 |
| Exploring the Ion-Mediated RNA Interactions of a Helix-Junction-Helix RNA Model through Well-Tempered Metadynamics Simulations DE Kleiman, N Naleem, S Kirmizialtin Biophysical Journal 118 (3), 68a-69a, 2020 | | 2020 |
Diwakar ShuklaAssociate Professor, University of Illinois at Urbana-ChampaignVerified email at illinois.edu
